Stoloniferone C
| Internal ID | 93e7e074-f2f1-4d93-9fab-a77fc9628e46 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (1S,2R,7S,9R,11S,12S,15R,16R,18R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-18-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O3/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24-28(31-24)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16-22,24-25,29H,9-15H2,1-6H3/t17-,18+,19-,20+,21-,22+,24+,25+,26+,27+,28+/m0/s1 |
| InChI Key | YPYBLTOYZVZXGX-GGXFAZHCSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H44O3 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 11alpha-hydroxy-5beta,6beta-epoxy-ergost-2-en-1-one |
| CHEBI:185782 |
| LMST01031073 |
| (1S,2R,7S,9R,11S,12S,15R,16R,18R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-18-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | - | 0.5322 | 53.22% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5200 | 52.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8702 | 87.02% |
| OATP1B3 inhibitior | + | 0.9677 | 96.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8247 | 82.47% |
| P-glycoprotein inhibitior | - | 0.4789 | 47.89% |
| P-glycoprotein substrate | + | 0.6472 | 64.72% |
| CYP3A4 substrate | + | 0.7155 | 71.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.8402 | 84.02% |
| CYP2C9 inhibition | - | 0.6778 | 67.78% |
| CYP2C19 inhibition | - | 0.7299 | 72.99% |
| CYP2D6 inhibition | - | 0.9562 | 95.62% |
| CYP1A2 inhibition | - | 0.7572 | 75.72% |
| CYP2C8 inhibition | - | 0.6970 | 69.70% |
| CYP inhibitory promiscuity | - | 0.8830 | 88.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6473 | 64.73% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9621 | 96.21% |
| Skin irritation | + | 0.5089 | 50.89% |
| Skin corrosion | - | 0.9183 | 91.83% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7579 | 75.79% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5356 | 53.56% |
| skin sensitisation | - | 0.6709 | 67.09% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4596 | 45.96% |
| Acute Oral Toxicity (c) | III | 0.4261 | 42.61% |
| Estrogen receptor binding | + | 0.7787 | 77.87% |
| Androgen receptor binding | + | 0.7590 | 75.90% |
| Thyroid receptor binding | + | 0.6659 | 66.59% |
| Glucocorticoid receptor binding | + | 0.7603 | 76.03% |
| Aromatase binding | + | 0.6576 | 65.76% |
| PPAR gamma | + | 0.6119 | 61.19% |
| Honey bee toxicity | - | 0.7659 | 76.59% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9730 | 97.30% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.40% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.75% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.96% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.66% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.26% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.18% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.55% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.36% | 97.25% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.09% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.54% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.05% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.71% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.50% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.50% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.18% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.98% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.27% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.87% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.82% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21674177 |
| LOTUS | LTS0060766 |
| wikiData | Q76512072 |